Crystallography Open Database

Information card for entry 7133383

Preview

Coordinates	7133383.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-((1S,2R,3S)-2-nitro-1,2,3,6-tetrahydro-[1,1'-biphenyl]-3-yl)ethyl (4-chlorophenyl)carbamate
Chemical name	2-((1S,2R,3S)-2-nitro-1,2,3,6-tetrahydro-[1,1'-biphenyl]-3-yl)ethyl (4-chlorophenyl)carbamate
Formula	C21 H21 Cl N2 O4
Calculated formula	C21 H21 Cl N2 O4
Title of publication	Synthesis and application of chiral <i>cis</i>-2,5-disubstituted pyrrolidine organocatalysts.
Authors of publication	Singh, Suraj; Kumar, Rohtash; Dubey, Navneet Nandgopal; Appayee, Chandrakumar
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	66
Pages of publication	8768 - 8771
a	5.1998 ± 0.0008 Å
b	15.781 ± 0.003 Å
c	24.305 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1994.4 ± 0.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294432 (current)	2024-09-06	cif/ Updating files of 7133382, 7133383 Original log message: Adding full bibliography for 7133382--7133383.cif.	7133383.cif
293506	2024-07-24	cif/ Adding structures of 7133382, 7133383 via cif-deposit CGI script.	7133383.cif